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{
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{
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{
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"structure_string": "K21 Tl7 Cl42 O14\n1.0\n-7.953847 7.953847 9.415824\n7.953847 -7.953847 9.415824\n7.953847 7.953847 -9.415824\nK Tl Cl O\n21 7 42 14\ndirect\n0.500000 0.500000 0.000000 K\n0.212638 0.212638 0.425276 K\n0.787362 0.787362 0.574724 K\n0.212638 0.787362 0.000000 K\n0.787362 0.212638 0.000000 K\n0.860003 0.147523 0.287520 K\n0.860003 0.572483 0.712480 K\n0.147523 0.860003 0.287520 K\n0.572483 0.860003 0.712480 K\n0.139997 0.852477 0.712480 K\n0.139997 0.427517 0.287520 K\n0.852477 0.139997 0.712480 K\n0.427517 0.139997 0.287520 K\n0.625203 0.905195 0.279992 K\n0.625203 0.345211 0.720008 K\n0.905195 0.625203 0.279992 K\n0.345211 0.625203 0.720008 K\n0.374797 0.094805 0.720008 K\n0.374797 0.654789 0.279992 K\n0.094805 0.374797 0.720008 K\n0.654789 0.374797 0.279992 K\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Tl\n0.835734 0.835734 0.000000 Cl\n0.164266 0.164266 0.000000 Cl\n0.160757 0.000000 0.160757 Cl\n0.839243 0.000000 0.839243 Cl\n0.000000 0.839243 0.839243 Cl\n0.000000 0.160757 0.160757 Cl\n0.866274 0.366274 0.500000 Cl\n0.366274 0.866274 0.500000 Cl\n0.133726 0.633726 0.500000 Cl\n0.633726 0.133726 0.500000 Cl\n0.381379 0.120694 0.502073 Cl\n0.618621 0.879306 0.497927 Cl\n0.381379 0.879306 0.260685 Cl\n0.618621 0.120694 0.739315 Cl\n0.120694 0.618621 0.739315 Cl\n0.879306 0.381379 0.260685 Cl\n0.120694 0.381379 0.502073 Cl\n0.879306 0.618621 0.497927 Cl\n0.816445 0.470690 0.000000 Cl\n0.470690 0.816445 0.000000 Cl\n0.816445 0.816445 0.345754 Cl\n0.470690 0.470690 0.654246 Cl\n0.183555 0.529310 0.000000 Cl\n0.529310 0.183555 0.000000 Cl\n0.183555 0.183555 0.654246 Cl\n0.529310 0.529310 0.345754 Cl\n0.007495 0.681761 0.000000 Cl\n0.681761 0.007495 0.000000 Cl\n0.007495 0.007495 0.325734 Cl\n0.681761 0.681761 0.674266 Cl\n0.992505 0.318239 0.000000 Cl\n0.318239 0.992505 0.000000 Cl\n0.992505 0.992505 0.674266 Cl\n0.318239 0.318239 0.325734 Cl\n0.117253 0.617253 0.234505 Cl\n0.382747 0.882747 0.765495 Cl\n0.117253 0.882747 0.500000 Cl\n0.382747 0.617253 0.500000 Cl\n0.617253 0.382747 0.500000 Cl\n0.882747 0.117253 0.500000 Cl\n0.617253 0.117253 0.234505 Cl\n0.882747 0.382747 0.765495 Cl\n0.658059 0.658059 0.000000 O\n0.341941 0.341941 0.000000 O\n0.678908 0.500000 0.178908 O\n0.321092 0.500000 0.821092 O\n0.500000 0.321092 0.821092 O\n0.500000 0.678908 0.178908 O\n0.736594 0.836164 0.099570 O\n0.736594 0.637024 0.900430 O\n0.836164 0.736594 0.099570 O\n0.637024 0.736594 0.900430 O\n0.263406 0.163836 0.900430 O\n0.263406 0.362976 0.099570 O\n0.163836 0.263406 0.900430 O\n0.362976 0.263406 0.099570 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Tl",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Tl",
"density": 2.763081910439981,
"density_atomic": 0.03525384553570479,
"volume": 2382.7187849599422,
"volume_molar": 17.08222370776779,
"formula_full": "K21 Tl7 Cl42 O14",
"formula_reduced": "K3Tl(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -260.59560709,
"energy_per_atom": -3.1023286558333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.97760709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5401456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.580000Z",
"spacegroup": 139
},
{
"id": "mp-1245117",
"created_at": "2022-09-04T14:48:03.338718Z",
"structure_string": "Zn50 S50\n1.0\n13.617112 -0.384071 -0.423427\n-0.357873 13.717206 -0.040054\n-0.497052 -0.052426 12.781043\nZn S\n50 50\ndirect\n0.556422 0.940808 0.338897 Zn\n0.390006 0.456581 0.063137 Zn\n0.782690 0.125693 0.921448 Zn\n0.628625 0.355932 0.928416 Zn\n0.008030 0.304601 0.370748 Zn\n0.638749 0.209543 0.624915 Zn\n0.913899 0.812398 0.411112 Zn\n0.800881 0.952952 0.184946 Zn\n0.385281 0.263408 0.621198 Zn\n0.741829 0.869770 0.890865 Zn\n0.613244 0.455788 0.610771 Zn\n0.704388 0.182928 0.167426 Zn\n0.869253 0.431193 0.072734 Zn\n0.994100 0.991057 0.834110 Zn\n0.317416 0.604342 0.849550 Zn\n0.608899 0.485817 0.247633 Zn\n0.141689 0.899564 0.636021 Zn\n0.171663 0.800202 0.964942 Zn\n0.907576 0.153972 0.360636 Zn\n0.400530 0.044173 0.591465 Zn\n0.969852 0.262192 0.863697 Zn\n0.535089 0.052500 0.859862 Zn\n0.709305 0.347465 0.264151 Zn\n0.794564 0.964037 0.659199 Zn\n0.271925 0.010413 0.887228 Zn\n0.191815 0.747663 0.749186 Zn\n0.890984 0.671498 0.539606 Zn\n0.336031 0.688437 0.141149 Zn\n0.780553 0.041670 0.491542 Zn\n0.360355 0.264789 0.904771 Zn\n0.293175 0.881906 0.338608 Zn\n0.900320 0.423748 0.607933 Zn\n0.168238 0.683860 0.434458 Zn\n0.342369 0.095133 0.355256 Zn\n0.120891 0.316882 0.124212 Zn\n0.405823 0.063144 0.144291 Zn\n0.587591 0.201983 0.308470 Zn\n0.787267 0.477485 0.804747 Zn\n0.203459 0.123998 0.656787 Zn\n0.301628 0.314540 0.342943 Zn\n0.400642 0.576851 0.359598 Zn\n0.482215 0.654388 0.794348 Zn\n0.122902 0.374226 0.689081 Zn\n0.890256 0.563462 0.311455 Zn\n0.961793 0.050711 0.507799 Zn\n0.347592 0.788959 0.871220 Zn\n0.927214 0.750969 0.091001 Zn\n0.024686 0.611606 0.830101 Zn\n0.165682 0.444813 0.952759 Zn\n0.992178 0.786896 0.668408 Zn\n0.657018 0.201004 0.988518 S\n0.128545 0.959490 0.947404 S\n0.354711 0.444026 0.463710 S\n0.008265 0.377459 0.998120 S\n0.969578 0.289433 0.691339 S\n0.945776 0.117457 0.938937 S\n0.259449 0.320517 0.032106 S\n0.744763 0.490979 0.971709 S\n0.775029 0.907571 0.361231 S\n0.892069 0.572362 0.709686 S\n0.588384 0.617782 0.650604 S\n0.389564 0.744739 0.585787 S\n0.419578 0.227507 0.268797 S\n0.582652 0.783427 0.887451 S\n0.031199 0.575089 0.451467 S\n0.689449 0.180027 0.465934 S\n0.483752 0.875924 0.808392 S\n0.270937 0.571290 0.021297 S\n0.261343 0.656501 0.595637 S\n0.694301 0.015357 0.811714 S\n0.877992 0.406327 0.247639 S\n0.677553 0.349662 0.739285 S\n0.052456 0.040881 0.665003 S\n0.150045 0.363059 0.288353 S\n0.294920 0.705619 0.316666 S\n0.291157 0.975301 0.708513 S\n0.500661 0.676010 0.523265 S\n0.765937 0.579635 0.435541 S\n0.468806 0.402320 0.918773 S\n0.751424 0.438285 0.497960 S\n0.157898 0.517986 0.786868 S\n0.881236 0.861627 0.778199 S\n0.479261 0.369780 0.519762 S\n0.853922 0.111107 0.188318 S\n0.156825 0.861207 0.454656 S\n0.045087 0.432909 0.513734 S\n0.570708 0.042383 0.201471 S\n0.788608 0.831984 0.062599 S\n0.259467 0.273558 0.737974 S\n0.427681 0.962522 0.442185 S\n0.467229 0.566511 0.198702 S\n0.333916 0.827492 0.046233 S\n0.263071 0.003805 0.218583 S\n0.403323 0.104480 0.958563 S\n0.649601 0.813248 0.370818 S\n0.042999 0.683905 0.991153 S\n0.276109 0.170412 0.498478 S\n0.033951 0.940999 0.393975 S\n0.498618 0.151034 0.698206 S\n0.953500 0.713219 0.266946 S\n",
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"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.396601229263393,
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"formula_full": "Zn50 S50",
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"updated_at": "2021-11-28T01:38:24.598000Z",
"spacegroup": 1
}
]
}